MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03111173

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NCC(=O)N\N=C\c1ccc(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19N3O2/c1-15-9-11-16(12-10-15)13-23-24-20(25)14-22-21(26)19-8-4-6-17-5-2-3-7-18(17)19/h2-13H,14H2,1H3,(H,22,26)(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.803 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -6.06252	SlogP: 3.02832	Reactive groups: 0

Topological Properties
Globularity: 0.00236642	Sterimol/B1: 2.52305	Sterimol/B2: 2.63122	Sterimol/B3: 3.91105
Sterimol/B4: 5.53873	Sterimol/L: 22.1713

Surface and Volume Properties
Accessible surface: 651.494	Positive charged surface: 372.636	Negative charged surface: 268.363	Volume: 338.5
Hydrophobic surface: 527.625	Hydrophilic surface: 123.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.